Basic information
- Name:
1,4-Benzenedicarboxylicacid, 1,4-bis(2-hydroxyethyl) ester
- CAS No.:
959-26-2
- Molecular Structure:
- Formula:
- C12H14O6
- Molecular Weight:
- 254.24
- Deleted CAS:
- 51512-73-3 |66446-15-9
- Synonyms:
- 1,4-Benzenedicarboxylicacid, bis(2-hydroxyethyl) ester (9CI);Terephthalic acid, bis(2-hydroxyethyl) ester(6CI,8CI);Ethylene glycol, terephthalate (2:1) (8CI);BHET(J);BHET-N;Bis(2-hydroxyethyl) terephthalate;Bis(ethylene glycol) terephthalate;Bis(hydroxyethyl) terephthalate;Bis(b-hydroxyethyl) terephthalate;Nisso BHET;Terephthalicacid diethylene glycol ester;Terephthalic acid diglycol ester;
- EINECS:
- 213-497-6
- Density:
- 1.315 g/cm3
- Melting Point:
- 106-109 °C
- Boiling Point:
- 446.5 °C at 760 mmHg
- Flash Point:
- 172 °C
- Safety Description:
- 22-24/25 Details
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Specification
The 1,4-Benzenedicarboxylicacid, 1,4-bis(2-hydroxyethyl) ester, with the CAS registry number 959-26-2, is also known as Bis(ethyleneglycol)terephthalate. Its EINECS number is 213-497-6. It belongs to the product categories of Classes of Alcohols; Monomers; Polymer Science. This chemical's molecular formula is C12H14O6 and molecular weight is 254.24. What's more, its systematic name is Bis(2-hydroxyethyl) benzene-1,4-dicarboxylate. Besides, when using it, you should not breathe dust and avoid contact with skin and eyes.
Physical properties of 1,4-Benzenedicarboxylicacid, 1,4-bis(2-hydroxyethyl) ester are: (1)ACD/LogP: 0.32; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.32; (4)ACD/LogD (pH 7.4): 0.32; (5)ACD/BCF (pH 5.5): 1.03; (6)ACD/BCF (pH 7.4): 1.03; (7)ACD/KOC (pH 5.5): 35.61; (8)ACD/KOC (pH 7.4): 35.61; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 71.06 Å2; (13)Index of Refraction: 1.556; (14)Molar Refractivity: 62.13 cm3; (15)Molar Volume: 193.2 cm3; (16)Polarizability: 24.63×10-24 cm3; (17)Surface Tension: 56.5 dyne/cm; (18)Density: 1.315 g/cm3; (19)Flash Point: 172 °C; (20)Enthalpy of Vaporization: 74.26 kJ/mol; (21)Boiling Point: 446.5 °C at 760 mmHg; (22)Vapour Pressure: 9.35E-09 mmHg at 25°C.
Uses of 1,4-Benzenedicarboxylicacid, 1,4-bis(2-hydroxyethyl) ester: it can be used to produce terephthalic acid bis-(2-mercaptoacetoxy-ethyl) ester by heating. It will need reagent p-MeC6H4SO3H and solvents benzene, tetrahydrofuran with the reaction time of 24 hours. The yield is about 100%.
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You can still convert the following datas into molecular structure:
(1)Canonical SMILES: O=C(OCCO)c1ccc(C(=O)OCCO)cc1
(2)InChI: InChI=1S/C12H14O6/c13-5-7-17-11(15)9-1-2-10(4-3-9)12(16)18-8-6-14/h1-4,13-14H,5-8H2
(3)InChIKey: QPKOBORKPHRBPS-UHFFFAOYSA-N
